butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate

C16H28N2O5 — CID 118516527

IUPACbutyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
SMILESCCCCOC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O5/c1-5-6-10-22-14(20)12-8-7-9-18(12)13(19)11-17-15(21)23-16(2,3)4/h12H,5-11H2,1-4H3,(H,17,21)/t12-/m0/s1
InChIKeyZMPTVAFGOXQLJN-LBPRGKRZSA-N
MW328.41 g/mol
LogP1.85
Rot. Bonds6

About butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate

butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate (PubChem CID 118516527) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebutyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
PubChem CID118516527
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Namebutyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
SMILESCCCCOC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O5/c1-5-6-10-22-14(20)12-8-7-9-18(12)13(19)11-17-15(21)23-16(2,3)4/h12H,5-11H2,1-4H3,(H,17,21)/t12-/m0/s1
InChIKeyZMPTVAFGOXQLJN-LBPRGKRZSA-N
XLogP1.85
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 95973096
tert-butyl (2R)-1-[2-(butylamino)acetyl]pyrrolidine-2-carboxylate
CID 54275952
2-O-butyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 67523029
(2S)-1-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 13091071
butyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 58391424
[2-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamoyloxy]-2-methylpropyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 70944512
butyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carboxylate
CID 70812971
tetradecyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate
CID 91721468
[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-2-yl] hydrogen carbonate
CID 91309332
pentadecyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate
CID 91721436
2-O-(3-bromopropyl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 21099364
tert-butyl N-[2-oxo-2-[2-(sulfanylmethyl)pyrrolidin-1-yl]ethyl]carbamate
CID 20623549

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate (CID 118516527) is butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate is CCCCOC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate?
The InChIKey is ZMPTVAFGOXQLJN-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-5-6-10-22-14(20)12-8-7-9-18(12)13(19)11-17-15(21)23-16(2,3)4/h12H,5-11H2,1-4H3,(H,17,21)/t12-/m0/s1.
What are the key properties of butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate?
butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 328.41 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 118516527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).