tert-butyl N-[2-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-2-oxoethyl]carbamate

C20H32N4O3 — CID 58537408

IUPACtert-butyl N-[2-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-2-oxoethyl]carbamate
SMILESCN1CCC[C@H]1c1cncc(CCCNC(=O)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C20H32N4O3/c1-20(2,3)27-19(26)23-14-18(25)22-9-5-7-15-11-16(13-21-12-15)17-8-6-10-24(17)4/h11-13,17H,5-10,14H2,1-4H3,(H,22,25)(H,23,26)/t17-/m0/s1
InChIKeyYXRQRRFGSQPZJN-KRWDZBQOSA-N
MW376.50 g/mol
LogP2.42
Rot. Bonds7

About tert-butyl N-[2-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-2-oxoethyl]carbamate (PubChem CID 58537408) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-2-oxoethyl]carbamate
PubChem CID58537408
Molecular FormulaC20H32N4O3
Molecular Weight376.50 g/mol
Exact Mass376.25
IUPAC Nametert-butyl N-[2-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-2-oxoethyl]carbamate
SMILESCN1CCC[C@H]1c1cncc(CCCNC(=O)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C20H32N4O3/c1-20(2,3)27-19(26)23-14-18(25)22-9-5-7-15-11-16(13-21-12-15)17-8-6-10-24(17)4/h11-13,17H,5-10,14H2,1-4H3,(H,22,25)(H,23,26)/t17-/m0/s1
InChIKeyYXRQRRFGSQPZJN-KRWDZBQOSA-N
XLogP2.42
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-2-oxoethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-2-oxoethyl]carbamate (CID 58537408) is tert-butyl N-[2-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-2-oxoethyl]carbamate is CN1CCC[C@H]1c1cncc(CCCNC(=O)CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-2-oxoethyl]carbamate?
The InChIKey is YXRQRRFGSQPZJN-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H32N4O3/c1-20(2,3)27-19(26)23-14-18(25)22-9-5-7-15-11-16(13-21-12-15)17-8-6-10-24(17)4/h11-13,17H,5-10,14H2,1-4H3,(H,22,25)(H,23,26)/t17-/m0/s1.
What are the key properties of tert-butyl N-[2-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-2-oxoethyl]carbamate has a molecular weight of 376.50 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 58537408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).