(2S,5R)-5-(butoxyamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;(2S,5R)-5-(butoxyamino)piperidine-2-carboxylic acid;hydrochloride

C25H49ClN4O8 — CID 163996261

IUPAC(2S,5R)-5-(butoxyamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;(2S,5R)-5-(butoxyamino)piperidine-2-carboxylic acid;hydrochloride
SMILESCCCCON[C@@H]1CC[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.CCCCON[C@@H]1CC[C@@H](C(=O)O)NC1.Cl
InChIInChI=1S/C15H28N2O5.C10H20N2O3.ClH/c1-5-6-9-21-16-11-7-8-12(13(18)19)17(10-11)14(20)22-15(2,3)4;1-2-3-6-15-12-8-4-5-9(10(13)14)11-7-8;/h11-12,16H,5-10H2,1-4H3,(H,18,19);8-9,11-12H,2-7H2,1H3,(H,13,14);1H/t11-,12+;8-,9+;/m11./s1
InChIKeyNBLCZCHHVRWNJQ-AQSDFRQFSA-N
MW569.14 g/mol
LogP3.10
Rot. Bonds12

About (2S,5R)-5-(butoxyamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;(2S,5R)-5-(butoxyamino)piperidine-2-carboxylic acid;hydrochloride

(2S,5R)-5-(butoxyamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;(2S,5R)-5-(butoxyamino)piperidine-2-carboxylic acid;hydrochloride (PubChem CID 163996261) has the molecular formula C25H49ClN4O8 and a molecular weight of 569.14 g/mol. Its IUPAC name is (2S,5R)-5-(butoxyamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;(2S,5R)-5-(butoxyamino)piperidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(butoxyamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;(2S,5R)-5-(butoxyamino)piperidine-2-carboxylic acid;hydrochloride
PubChem CID163996261
Molecular FormulaC25H49ClN4O8
Molecular Weight569.14 g/mol
Exact Mass568.32
IUPAC Name(2S,5R)-5-(butoxyamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;(2S,5R)-5-(butoxyamino)piperidine-2-carboxylic acid;hydrochloride
SMILESCCCCON[C@@H]1CC[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.CCCCON[C@@H]1CC[C@@H](C(=O)O)NC1.Cl
InChIInChI=1S/C15H28N2O5.C10H20N2O3.ClH/c1-5-6-9-21-16-11-7-8-12(13(18)19)17(10-11)14(20)22-15(2,3)4;1-2-3-6-15-12-8-4-5-9(10(13)14)11-7-8;/h11-12,16H,5-10H2,1-4H3,(H,18,19);8-9,11-12H,2-7H2,1H3,(H,13,14);1H/t11-,12+;8-,9+;/m11./s1
InChIKeyNBLCZCHHVRWNJQ-AQSDFRQFSA-N
XLogP3.10
TPSA158.69 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.14
LogP ≤ 53.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S,5R)-5-(butoxyamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;(2S,5R)-5-(butoxyamino)piperidine-2-carboxylic acid;hydrochloride with MolForge

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Related Compounds

(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(2-phenylmethoxyphenyl)methoxyamino]piperidine-2-carboxylic acid
CID 122436930
(2S)-1-tert-butoxycarbonylaziridine-2-carboxylic acid;lithium salt
CID 156758166
(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylic acid
CID 146082538
(2S,5S)-5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 66776878
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
CID 53482071
(2S,5S)-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 135393430
butane;ethane;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 145080394
(2S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 154574539
(2S,5R)-5-(prop-2-enoxyamino)piperidine-2-carboxylic acid
CID 87217262
5-carbamoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 165453989
1-O-tert-butyl 2-O-methyl (2S,3R)-3-butoxypyrrolidine-1,2-dicarboxylate
CID 118266692
1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propane
CID 144591642

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(butoxyamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;(2S,5R)-5-(butoxyamino)piperidine-2-carboxylic acid;hydrochloride?
The IUPAC name of (2S,5R)-5-(butoxyamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;(2S,5R)-5-(butoxyamino)piperidine-2-carboxylic acid;hydrochloride (CID 163996261) is (2S,5R)-5-(butoxyamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;(2S,5R)-5-(butoxyamino)piperidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(butoxyamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;(2S,5R)-5-(butoxyamino)piperidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2S,5R)-5-(butoxyamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;(2S,5R)-5-(butoxyamino)piperidine-2-carboxylic acid;hydrochloride is CCCCON[C@@H]1CC[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.CCCCON[C@@H]1CC[C@@H](C(=O)O)NC1.Cl.
What is the InChIKey of (2S,5R)-5-(butoxyamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;(2S,5R)-5-(butoxyamino)piperidine-2-carboxylic acid;hydrochloride?
The InChIKey is NBLCZCHHVRWNJQ-AQSDFRQFSA-N. The full InChI is InChI=1S/C15H28N2O5.C10H20N2O3.ClH/c1-5-6-9-21-16-11-7-8-12(13(18)19)17(10-11)14(20)22-15(2,3)4;1-2-3-6-15-12-8-4-5-9(10(13)14)11-7-8;/h11-12,16H,5-10H2,1-4H3,(H,18,19);8-9,11-12H,2-7H2,1H3,(H,13,14);1H/t11-,12+;8-,9+;/m11./s1.
What are the key properties of (2S,5R)-5-(butoxyamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;(2S,5R)-5-(butoxyamino)piperidine-2-carboxylic acid;hydrochloride?
(2S,5R)-5-(butoxyamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;(2S,5R)-5-(butoxyamino)piperidine-2-carboxylic acid;hydrochloride has a molecular weight of 569.14 g/mol, XLogP of 3.10, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(butoxyamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;(2S,5R)-5-(butoxyamino)piperidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 163996261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).