benzyl N-[[(2R)-1-[(5-hydroxy-2-adamantyl)carbamoyl]pyrrolidin-2-yl]methyl]carbamate

C24H33N3O4 — CID 25183192

IUPACbenzyl N-[[(2R)-1-[(5-hydroxy-2-adamantyl)carbamoyl]pyrrolidin-2-yl]methyl]carbamate
SMILESO=C(NC[C@H]1CCCN1C(=O)NC1C2CC3CC1CC(O)(C3)C2)OCc1ccccc1
InChIInChI=1S/C24H33N3O4/c28-22(26-21-18-9-17-10-19(21)13-24(30,11-17)12-18)27-8-4-7-20(27)14-25-23(29)31-15-16-5-2-1-3-6-16/h1-3,5-6,17-21,30H,4,7-15H2,(H,25,29)(H,26,28)/t17?,18?,19?,20-,21?,24?/m1/s1
InChIKeyQNOLSUTXTKCCOQ-ZEZNOQDWSA-N
MW427.55 g/mol
LogP3.03
Rot. Bonds5

About benzyl N-[[(2R)-1-[(5-hydroxy-2-adamantyl)carbamoyl]pyrrolidin-2-yl]methyl]carbamate

benzyl N-[[(2R)-1-[(5-hydroxy-2-adamantyl)carbamoyl]pyrrolidin-2-yl]methyl]carbamate (PubChem CID 25183192) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is benzyl N-[[(2R)-1-[(5-hydroxy-2-adamantyl)carbamoyl]pyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[(2R)-1-[(5-hydroxy-2-adamantyl)carbamoyl]pyrrolidin-2-yl]methyl]carbamate
PubChem CID25183192
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Namebenzyl N-[[(2R)-1-[(5-hydroxy-2-adamantyl)carbamoyl]pyrrolidin-2-yl]methyl]carbamate
SMILESO=C(NC[C@H]1CCCN1C(=O)NC1C2CC3CC1CC(O)(C3)C2)OCc1ccccc1
InChIInChI=1S/C24H33N3O4/c28-22(26-21-18-9-17-10-19(21)13-24(30,11-17)12-18)27-8-4-7-20(27)14-25-23(29)31-15-16-5-2-1-3-6-16/h1-3,5-6,17-21,30H,4,7-15H2,(H,25,29)(H,26,28)/t17?,18?,19?,20-,21?,24?/m1/s1
InChIKeyQNOLSUTXTKCCOQ-ZEZNOQDWSA-N
XLogP3.03
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2R)-2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]acetic acid
CID 96554064
2-[(2R)-2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]propanedioic acid
CID 68603488
benzyl N-[(1-methylpiperidin-2-yl)methyl]carbamate
CID 130580965
benzyl N-[[(2S)-1-(1-cyclohexylethyl)pyrrolidin-2-yl]methyl]carbamate
CID 59362143
benzyl N-[[(2R)-1-(2-aminoethyl)piperidin-2-yl]methyl]carbamate
CID 96553890
benzyl N-[[1-(trifluoromethyl)piperidin-2-yl]methyl]carbamate
CID 71648853
diethyl 2-[2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]propanedioate
CID 72533168
benzyl (2R)-2-[(methylcarbamoylamino)methyl]pyrrolidine-1-carboxylate
CID 59006552
benzyl (2S)-2-[[(2-aminoacetyl)amino]methyl]piperidine-1-carboxylate
CID 96552602
benzyl N-(cyclopropylmethyl)carbamate
CID 53419264
(2S)-2-tert-butyl-3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylic acid
CID 70049235
3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylic acid
CID 22350247

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(2R)-1-[(5-hydroxy-2-adamantyl)carbamoyl]pyrrolidin-2-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[(2R)-1-[(5-hydroxy-2-adamantyl)carbamoyl]pyrrolidin-2-yl]methyl]carbamate (CID 25183192) is benzyl N-[[(2R)-1-[(5-hydroxy-2-adamantyl)carbamoyl]pyrrolidin-2-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[(2R)-1-[(5-hydroxy-2-adamantyl)carbamoyl]pyrrolidin-2-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[(2R)-1-[(5-hydroxy-2-adamantyl)carbamoyl]pyrrolidin-2-yl]methyl]carbamate is O=C(NC[C@H]1CCCN1C(=O)NC1C2CC3CC1CC(O)(C3)C2)OCc1ccccc1.
What is the InChIKey of benzyl N-[[(2R)-1-[(5-hydroxy-2-adamantyl)carbamoyl]pyrrolidin-2-yl]methyl]carbamate?
The InChIKey is QNOLSUTXTKCCOQ-ZEZNOQDWSA-N. The full InChI is InChI=1S/C24H33N3O4/c28-22(26-21-18-9-17-10-19(21)13-24(30,11-17)12-18)27-8-4-7-20(27)14-25-23(29)31-15-16-5-2-1-3-6-16/h1-3,5-6,17-21,30H,4,7-15H2,(H,25,29)(H,26,28)/t17?,18?,19?,20-,21?,24?/m1/s1.
What are the key properties of benzyl N-[[(2R)-1-[(5-hydroxy-2-adamantyl)carbamoyl]pyrrolidin-2-yl]methyl]carbamate?
benzyl N-[[(2R)-1-[(5-hydroxy-2-adamantyl)carbamoyl]pyrrolidin-2-yl]methyl]carbamate has a molecular weight of 427.55 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(2R)-1-[(5-hydroxy-2-adamantyl)carbamoyl]pyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 25183192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).