tert-butyl N-[2-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]ethyl]carbamate

C17H25N3O4S — CID 47082171

IUPACtert-butyl N-[2-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)[C@@H]1CCCN1C(=O)c1cccs1
InChIInChI=1S/C17H25N3O4S/c1-17(2,3)24-16(23)19-9-8-18-14(21)12-6-4-10-20(12)15(22)13-7-5-11-25-13/h5,7,11-12H,4,6,8-10H2,1-3H3,(H,18,21)(H,19,23)/t12-/m0/s1
InChIKeyFSXCPTZPCFEUOT-LBPRGKRZSA-N
MW367.47 g/mol
LogP1.99
Rot. Bonds5

About tert-butyl N-[2-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]ethyl]carbamate

tert-butyl N-[2-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]ethyl]carbamate (PubChem CID 47082171) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is tert-butyl N-[2-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]ethyl]carbamate
PubChem CID47082171
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC Nametert-butyl N-[2-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)[C@@H]1CCCN1C(=O)c1cccs1
InChIInChI=1S/C17H25N3O4S/c1-17(2,3)24-16(23)19-9-8-18-14(21)12-6-4-10-20(12)15(22)13-7-5-11-25-13/h5,7,11-12H,4,6,8-10H2,1-3H3,(H,18,21)(H,19,23)/t12-/m0/s1
InChIKeyFSXCPTZPCFEUOT-LBPRGKRZSA-N
XLogP1.99
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-prop-2-ynyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 18110042
(2R)-N-(cyclohexylmethyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 41144732
N-(2-aminoethyl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 119382527
N-(3-aminobutyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119499235
N-(3-hydroxybutyl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 111433754
N-(4-methylpentyl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 78853291
ethyl N-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]carbamate
CID 55929773
N-(3-aminobutyl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide;hydrochloride
CID 119495524
N-[2-(4-methylphenoxy)ethyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 86920742
(2R)-N-methylsulfonyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 94188023
(2S)-N-[2-(cyclopropylamino)-2-oxoethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 18163760
(2S)-N-[(1R,2R)-2-methylcyclohexyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 92954382

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]ethyl]carbamate (CID 47082171) is tert-butyl N-[2-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)[C@@H]1CCCN1C(=O)c1cccs1.
What is the InChIKey of tert-butyl N-[2-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]ethyl]carbamate?
The InChIKey is FSXCPTZPCFEUOT-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-17(2,3)24-16(23)19-9-8-18-14(21)12-6-4-10-20(12)15(22)13-7-5-11-25-13/h5,7,11-12H,4,6,8-10H2,1-3H3,(H,18,21)(H,19,23)/t12-/m0/s1.
What are the key properties of tert-butyl N-[2-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]ethyl]carbamate has a molecular weight of 367.47 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 47082171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).