ethyl (3R)-1-[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate

C16H30N3O4+ — CID 9444818

IUPACethyl (3R)-1-[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+]([C@@H](C)C(=O)NC(=O)NC(C)(C)C)C1
InChIInChI=1S/C16H29N3O4/c1-6-23-14(21)12-8-7-9-19(10-12)11(2)13(20)17-15(22)18-16(3,4)5/h11-12H,6-10H2,1-5H3,(H2,17,18,20,22)/p+1/t11-,12+/m0/s1
InChIKeyDUGADXJIMZGXHY-NWDGAFQWSA-O
MW328.43 g/mol
LogP-0.14
Rot. Bonds4

About ethyl (3R)-1-[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate

ethyl (3R)-1-[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate (PubChem CID 9444818) has the molecular formula C16H30N3O4+ and a molecular weight of 328.43 g/mol. Its IUPAC name is ethyl (3R)-1-[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
PubChem CID9444818
Molecular FormulaC16H30N3O4+
Molecular Weight328.43 g/mol
Exact Mass328.22
IUPAC Nameethyl (3R)-1-[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+]([C@@H](C)C(=O)NC(=O)NC(C)(C)C)C1
InChIInChI=1S/C16H29N3O4/c1-6-23-14(21)12-8-7-9-19(10-12)11(2)13(20)17-15(22)18-16(3,4)5/h11-12H,6-10H2,1-5H3,(H2,17,18,20,22)/p+1/t11-,12+/m0/s1
InChIKeyDUGADXJIMZGXHY-NWDGAFQWSA-O
XLogP-0.14
TPSA88.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze ethyl (3R)-1-[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (3S)-1-[(2S)-1-anilino-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 8532046
ethyl (3R)-1-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 9444752
ethyl (3R)-1-[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 8532130
ethyl (3R)-1-[(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl]piperidin-1-ium-3-carboxylate
CID 7858961
ethyl (3S)-1-[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 9444654
ethyl (3S)-1-[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 9444708
ethyl 1-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate
CID 8772981
ethyl (3R)-1-[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 8532003
ethyl (3R)-1-[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 9444766
ethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 8532159
(3S)-1-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide
CID 8543235
ethyl 1-[1-(tert-butylamino)-1-oxopropan-2-yl]piperidine-2-carboxylate
CID 78913541

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate (CID 9444818) is ethyl (3R)-1-[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@@H]1CCC[NH+]([C@@H](C)C(=O)NC(=O)NC(C)(C)C)C1.
What is the InChIKey of ethyl (3R)-1-[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate?
The InChIKey is DUGADXJIMZGXHY-NWDGAFQWSA-O. The full InChI is InChI=1S/C16H29N3O4/c1-6-23-14(21)12-8-7-9-19(10-12)11(2)13(20)17-15(22)18-16(3,4)5/h11-12H,6-10H2,1-5H3,(H2,17,18,20,22)/p+1/t11-,12+/m0/s1.
What are the key properties of ethyl (3R)-1-[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate?
ethyl (3R)-1-[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate has a molecular weight of 328.43 g/mol, XLogP of -0.14, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 9444818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).