benzyl (2S,4R)-2-(aminomethyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate

C17H26N2O3 — CID 68862962

IUPACbenzyl (2S,4R)-2-(aminomethyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)O[C@@H]1C[C@@H](CN)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H26N2O3/c1-17(2,3)22-15-9-14(10-18)19(11-15)16(20)21-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12,18H2,1-3H3/t14-,15+/m0/s1
InChIKeyKLEGNIAVMBZFIP-LSDHHAIUSA-N
MW306.41 g/mol
LogP2.54
Rot. Bonds4

About benzyl (2S,4R)-2-(aminomethyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate

benzyl (2S,4R)-2-(aminomethyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate (PubChem CID 68862962) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is benzyl (2S,4R)-2-(aminomethyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-2-(aminomethyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
PubChem CID68862962
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Namebenzyl (2S,4R)-2-(aminomethyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)O[C@@H]1C[C@@H](CN)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H26N2O3/c1-17(2,3)22-15-9-14(10-18)19(11-15)16(20)21-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12,18H2,1-3H3/t14-,15+/m0/s1
InChIKeyKLEGNIAVMBZFIP-LSDHHAIUSA-N
XLogP2.54
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S,4R)-2-acetyl-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
CID 70896396
(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylate
CID 6950950
benzyl 2-(aminomethyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 150434246
benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-(1H-pyrrol-2-yl)pyrrolidine-1-carboxylate
CID 141374055
benzyl 2-(hydroxymethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate
CID 73323760
benzyl (2S,5R)-2-(aminomethyl)-5-methylpiperidine-1-carboxylate
CID 125117276
benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[6-[2-[2-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 44817148
benzyl 3-(aminomethyl)-2-methylazetidine-1-carboxylate
CID 131028084
benzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 100997156
tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 14821718
dimethyl 2-[[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]propanedioate
CID 15671502
benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate
CID 176637455

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-2-(aminomethyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,4R)-2-(aminomethyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate (CID 68862962) is benzyl (2S,4R)-2-(aminomethyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-2-(aminomethyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4R)-2-(aminomethyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate is CC(C)(C)O[C@@H]1C[C@@H](CN)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (2S,4R)-2-(aminomethyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate?
The InChIKey is KLEGNIAVMBZFIP-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-17(2,3)22-15-9-14(10-18)19(11-15)16(20)21-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12,18H2,1-3H3/t14-,15+/m0/s1.
What are the key properties of benzyl (2S,4R)-2-(aminomethyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate?
benzyl (2S,4R)-2-(aminomethyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate has a molecular weight of 306.41 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-2-(aminomethyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 68862962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).