tert-butyl N-[(2S)-1-[(2S)-2-aminohexanoyl]pyrrolidine-2-carbonyl]carbamate

C16H29N3O4 — CID 172739381

IUPACtert-butyl N-[(2S)-1-[(2S)-2-aminohexanoyl]pyrrolidine-2-carbonyl]carbamate
SMILESCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H29N3O4/c1-5-6-8-11(17)14(21)19-10-7-9-12(19)13(20)18-15(22)23-16(2,3)4/h11-12H,5-10,17H2,1-4H3,(H,18,20,22)/t11-,12-/m0/s1
InChIKeyIWQWQUCIOSOSQY-RYUDHWBXSA-N
MW327.43 g/mol
LogP1.55
Rot. Bonds5

About tert-butyl N-[(2S)-1-[(2S)-2-aminohexanoyl]pyrrolidine-2-carbonyl]carbamate

tert-butyl N-[(2S)-1-[(2S)-2-aminohexanoyl]pyrrolidine-2-carbonyl]carbamate (PubChem CID 172739381) has the molecular formula C16H29N3O4 and a molecular weight of 327.43 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S)-2-aminohexanoyl]pyrrolidine-2-carbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2S)-2-aminohexanoyl]pyrrolidine-2-carbonyl]carbamate
PubChem CID172739381
Molecular FormulaC16H29N3O4
Molecular Weight327.43 g/mol
Exact Mass327.22
IUPAC Nametert-butyl N-[(2S)-1-[(2S)-2-aminohexanoyl]pyrrolidine-2-carbonyl]carbamate
SMILESCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H29N3O4/c1-5-6-8-11(17)14(21)19-10-7-9-12(19)13(20)18-15(22)23-16(2,3)4/h11-12H,5-10,17H2,1-4H3,(H,18,20,22)/t11-,12-/m0/s1
InChIKeyIWQWQUCIOSOSQY-RYUDHWBXSA-N
XLogP1.55
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-aminohexanoyl)-N-cyclopropylpyrrolidine-2-carboxamide
CID 54870726
(2S)-1-[(2S)-1-[(2R)-1-[(2S)-1-[(2S)-1-[(2S)-2-aminohexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide
CID 155118953
(2S)-2-amino-1-(2,3-dimethylpiperidin-1-yl)hexan-1-one
CID 103831675
tert-butyl N-[2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamate
CID 131721927
1-(2-amino-5-methoxypentanoyl)-N-methylpyrrolidine-2-carboxamide
CID 81089238
tert-butyl (2S)-1-[(2R)-2-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate
CID 59908492
tert-butyl (2S)-1-[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylate
CID 10872948
1-(2-aminobutanoyl)-N-butylpyrrolidine-2-carboxamide
CID 22451228
tert-butyl N-[4-[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]carbamate
CID 70059423
2-amino-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]hexan-1-one
CID 107217806
1-(2-amino-5-methoxypentanoyl)-N-cyclopropylpyrrolidine-2-carboxamide
CID 81083197
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-(1-oxohexan-2-yl)pyrrolidine-2-carboxamide
CID 143356919

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-aminohexanoyl]pyrrolidine-2-carbonyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-aminohexanoyl]pyrrolidine-2-carbonyl]carbamate (CID 172739381) is tert-butyl N-[(2S)-1-[(2S)-2-aminohexanoyl]pyrrolidine-2-carbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S)-2-aminohexanoyl]pyrrolidine-2-carbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2S)-2-aminohexanoyl]pyrrolidine-2-carbonyl]carbamate is CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2S)-2-aminohexanoyl]pyrrolidine-2-carbonyl]carbamate?
The InChIKey is IWQWQUCIOSOSQY-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H29N3O4/c1-5-6-8-11(17)14(21)19-10-7-9-12(19)13(20)18-15(22)23-16(2,3)4/h11-12H,5-10,17H2,1-4H3,(H,18,20,22)/t11-,12-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2S)-2-aminohexanoyl]pyrrolidine-2-carbonyl]carbamate?
tert-butyl N-[(2S)-1-[(2S)-2-aminohexanoyl]pyrrolidine-2-carbonyl]carbamate has a molecular weight of 327.43 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2S)-2-aminohexanoyl]pyrrolidine-2-carbonyl]carbamate is sourced from PubChem (CID 172739381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).