tert-butyl N-[(3S)-1-carbamimidoylpyrrolidin-3-yl]carbamate

C10H20N4O2 — CID 95187739

IUPACtert-butyl N-[(3S)-1-carbamimidoylpyrrolidin-3-yl]carbamate
SMILES[H]/N=C(\N)N1CC[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C10H20N4O2/c1-10(2,3)16-9(15)13-7-4-5-14(6-7)8(11)12/h7H,4-6H2,1-3H3,(H3,11,12)(H,13,15)/t7-/m0/s1
InChIKeyRCGGLICOFABLHP-ZETCQYMHSA-N
MW228.30 g/mol
LogP0.48
Rot. Bonds1

About tert-butyl N-[(3S)-1-carbamimidoylpyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-carbamimidoylpyrrolidin-3-yl]carbamate (PubChem CID 95187739) has the molecular formula C10H20N4O2 and a molecular weight of 228.30 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-carbamimidoylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-carbamimidoylpyrrolidin-3-yl]carbamate
PubChem CID95187739
Molecular FormulaC10H20N4O2
Molecular Weight228.30 g/mol
Exact Mass228.16
IUPAC Nametert-butyl N-[(3S)-1-carbamimidoylpyrrolidin-3-yl]carbamate
SMILES[H]/N=C(\N)N1CC[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C10H20N4O2/c1-10(2,3)16-9(15)13-7-4-5-14(6-7)8(11)12/h7H,4-6H2,1-3H3,(H3,11,12)(H,13,15)/t7-/m0/s1
InChIKeyRCGGLICOFABLHP-ZETCQYMHSA-N
XLogP0.48
TPSA91.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3S)-1-carbamimidoylpyrrolidin-3-yl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl N-[1-[(E)-N'-hydroxycarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 89317609
tert-butyl N-(1-acetylpyrrolidin-3-yl)carbamate
CID 20716164
2-chloroethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 70003507
tert-butyl N-[1-[5-[(1-carbamimidoylpiperidin-4-yl)-cyclopropylcarbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
CID 144535386
tert-butyl N-[1-(cyclobutanecarbonyl)pyrrolidin-3-yl]carbamate
CID 75994018
tert-butyl N-[(3R)-1-[2-(methylamino)acetyl]pyrrolidin-3-yl]carbamate
CID 70792371
tert-butyl N-[(3R)-1-(3-chloropropanoyl)pyrrolidin-3-yl]carbamate
CID 170409265
tert-butyl carbamate;4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 142587784
4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 18784768
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid
CID 129278997
tert-butyl N-(1-methanidylpyrrolidin-3-yl)carbamate
CID 59130918
tert-butyl N-[(3R)-1-tert-butylpyrrolidin-3-yl]carbamate
CID 59986888

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-carbamimidoylpyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-carbamimidoylpyrrolidin-3-yl]carbamate (CID 95187739) is tert-butyl N-[(3S)-1-carbamimidoylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-carbamimidoylpyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-carbamimidoylpyrrolidin-3-yl]carbamate is [H]/N=C(\N)N1CC[C@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-carbamimidoylpyrrolidin-3-yl]carbamate?
The InChIKey is RCGGLICOFABLHP-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H20N4O2/c1-10(2,3)16-9(15)13-7-4-5-14(6-7)8(11)12/h7H,4-6H2,1-3H3,(H3,11,12)(H,13,15)/t7-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-carbamimidoylpyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-carbamimidoylpyrrolidin-3-yl]carbamate has a molecular weight of 228.30 g/mol, XLogP of 0.48, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-carbamimidoylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 95187739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).