benzyl-[(3R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-3-yl]carbamic acid

C19H29N3O4 — CID 135311122

IUPACbenzyl-[(3R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-3-yl]carbamic acid
SMILESCC(C)(C)OC(=O)NCCN1CC[C@@H](N(Cc2ccccc2)C(=O)O)C1
InChIInChI=1S/C19H29N3O4/c1-19(2,3)26-17(23)20-10-12-21-11-9-16(14-21)22(18(24)25)13-15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3,(H,20,23)(H,24,25)/t16-/m1/s1
InChIKeyGYBOIBUBMYLOIS-MRXNPFEDSA-N
MW363.46 g/mol
LogP2.77
Rot. Bonds6

About benzyl-[(3R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-3-yl]carbamic acid

benzyl-[(3R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-3-yl]carbamic acid (PubChem CID 135311122) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is benzyl-[(3R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[(3R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-3-yl]carbamic acid
PubChem CID135311122
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Namebenzyl-[(3R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-3-yl]carbamic acid
SMILESCC(C)(C)OC(=O)NCCN1CC[C@@H](N(Cc2ccccc2)C(=O)O)C1
InChIInChI=1S/C19H29N3O4/c1-19(2,3)26-17(23)20-10-12-21-11-9-16(14-21)22(18(24)25)13-15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3,(H,20,23)(H,24,25)/t16-/m1/s1
InChIKeyGYBOIBUBMYLOIS-MRXNPFEDSA-N
XLogP2.77
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]carbamate
CID 97170435
tert-butyl N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]carbamate
CID 103694373
tert-butyl N-[[1-(2-phenylethyl)pyrrolidin-3-yl]amino]carbamate
CID 107237024
1-O-benzyl 2-O-cyclopentyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-1,2-dicarboxylate
CID 70866197
tert-butyl N-[4-amino-3-[benzyl(cyclopropyl)amino]butyl]carbamate
CID 130935352
tert-butyl N-[2-[[benzyl(propan-2-yl)carbamoyl]amino]ethyl]carbamate
CID 108864351
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
tert-butyl N-[1-[benzyl(pyrrolidin-3-yl)carbamoyl]pyrrolidin-3-yl]carbamate
CID 91487965
(2R,4S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpyrrolidine-1-carboxylic acid
CID 57173006
tert-butyl N-[2-[(3R)-3-[[(6-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]ethyl]carbamate
CID 97225711
benzyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]propyl]carbamate
CID 146599653
tert-butyl N-[[3-[[[1-(2-phenylethyl)piperidin-4-yl]amino]methyl]phenyl]methyl]carbamate
CID 53324839

Frequently Asked Questions

What is the IUPAC name of benzyl-[(3R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-3-yl]carbamic acid?
The IUPAC name of benzyl-[(3R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-3-yl]carbamic acid (CID 135311122) is benzyl-[(3R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for benzyl-[(3R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for benzyl-[(3R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-3-yl]carbamic acid is CC(C)(C)OC(=O)NCCN1CC[C@@H](N(Cc2ccccc2)C(=O)O)C1.
What is the InChIKey of benzyl-[(3R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-3-yl]carbamic acid?
The InChIKey is GYBOIBUBMYLOIS-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-19(2,3)26-17(23)20-10-12-21-11-9-16(14-21)22(18(24)25)13-15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3,(H,20,23)(H,24,25)/t16-/m1/s1.
What are the key properties of benzyl-[(3R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-3-yl]carbamic acid?
benzyl-[(3R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 363.46 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(3R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 135311122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).