benzyl (3R)-3-[(1-methyltriazol-4-yl)carbamoylamino]pyrrolidine-1-carboxylate

C16H20N6O3 — CID 125166126

IUPACbenzyl (3R)-3-[(1-methyltriazol-4-yl)carbamoylamino]pyrrolidine-1-carboxylate
SMILESCn1cc(NC(=O)N[C@@H]2CCN(C(=O)OCc3ccccc3)C2)nn1
InChIInChI=1S/C16H20N6O3/c1-21-10-14(19-20-21)18-15(23)17-13-7-8-22(9-13)16(24)25-11-12-5-3-2-4-6-12/h2-6,10,13H,7-9,11H2,1H3,(H2,17,18,23)/t13-/m1/s1
InChIKeyKMLZJZGPDSCGTD-CYBMUJFWSA-N
MW344.38 g/mol
LogP1.35
Rot. Bonds4

About benzyl (3R)-3-[(1-methyltriazol-4-yl)carbamoylamino]pyrrolidine-1-carboxylate

benzyl (3R)-3-[(1-methyltriazol-4-yl)carbamoylamino]pyrrolidine-1-carboxylate (PubChem CID 125166126) has the molecular formula C16H20N6O3 and a molecular weight of 344.38 g/mol. Its IUPAC name is benzyl (3R)-3-[(1-methyltriazol-4-yl)carbamoylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-[(1-methyltriazol-4-yl)carbamoylamino]pyrrolidine-1-carboxylate
PubChem CID125166126
Molecular FormulaC16H20N6O3
Molecular Weight344.38 g/mol
Exact Mass344.16
IUPAC Namebenzyl (3R)-3-[(1-methyltriazol-4-yl)carbamoylamino]pyrrolidine-1-carboxylate
SMILESCn1cc(NC(=O)N[C@@H]2CCN(C(=O)OCc3ccccc3)C2)nn1
InChIInChI=1S/C16H20N6O3/c1-21-10-14(19-20-21)18-15(23)17-13-7-8-22(9-13)16(24)25-11-12-5-3-2-4-6-12/h2-6,10,13H,7-9,11H2,1H3,(H2,17,18,23)/t13-/m1/s1
InChIKeyKMLZJZGPDSCGTD-CYBMUJFWSA-N
XLogP1.35
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 14555478
benzyl (3R)-3-anilinopyrrolidine-1-carboxylate
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benzyl (3S)-3-(cyclopropylmethylamino)pyrrolidine-1-carboxylate
CID 168979000
2-[[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]acetic acid
CID 66564221
benzyl (3R)-3-(cyclobutylamino)pyrrolidine-1-carboxylate
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benzyl N-(1-carbamoylpyrrolidin-3-yl)carbamate
CID 130774692
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrrolidine-1-carboxylate
CID 118431252
benzyl (3R)-3-[(1-cyclopropylpyrrole-2-carbonyl)amino]pyrrolidine-1-carboxylate
CID 99945004
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
benzyl 4-[[(3R)-3-[[2-[(3S)-1-methylpyrrolidin-3-yl]acetyl]amino]pyrrolidine-1-carbonyl]amino]piperidine-1-carboxylate
CID 58032859

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[(1-methyltriazol-4-yl)carbamoylamino]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3R)-3-[(1-methyltriazol-4-yl)carbamoylamino]pyrrolidine-1-carboxylate (CID 125166126) is benzyl (3R)-3-[(1-methyltriazol-4-yl)carbamoylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-[(1-methyltriazol-4-yl)carbamoylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-[(1-methyltriazol-4-yl)carbamoylamino]pyrrolidine-1-carboxylate is Cn1cc(NC(=O)N[C@@H]2CCN(C(=O)OCc3ccccc3)C2)nn1.
What is the InChIKey of benzyl (3R)-3-[(1-methyltriazol-4-yl)carbamoylamino]pyrrolidine-1-carboxylate?
The InChIKey is KMLZJZGPDSCGTD-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20N6O3/c1-21-10-14(19-20-21)18-15(23)17-13-7-8-22(9-13)16(24)25-11-12-5-3-2-4-6-12/h2-6,10,13H,7-9,11H2,1H3,(H2,17,18,23)/t13-/m1/s1.
What are the key properties of benzyl (3R)-3-[(1-methyltriazol-4-yl)carbamoylamino]pyrrolidine-1-carboxylate?
benzyl (3R)-3-[(1-methyltriazol-4-yl)carbamoylamino]pyrrolidine-1-carboxylate has a molecular weight of 344.38 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[(1-methyltriazol-4-yl)carbamoylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 125166126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).