benzyl N-[(3S,4S)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]carbamate

C17H21N5O3 — CID 178108142

IUPACbenzyl N-[(3S,4S)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]carbamate
SMILESCO[C@H]1CN(c2ccnc(N)n2)C[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C17H21N5O3/c1-24-14-10-22(15-7-8-19-16(18)21-15)9-13(14)20-17(23)25-11-12-5-3-2-4-6-12/h2-8,13-14H,9-11H2,1H3,(H,20,23)(H2,18,19,21)/t13-,14-/m0/s1
InChIKeyRUZXIWGQBPSMFY-KBPBESRZSA-N
MW343.39 g/mol
LogP1.19
Rot. Bonds5

About benzyl N-[(3S,4S)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]carbamate

benzyl N-[(3S,4S)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]carbamate (PubChem CID 178108142) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is benzyl N-[(3S,4S)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S,4S)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]carbamate
PubChem CID178108142
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Namebenzyl N-[(3S,4S)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]carbamate
SMILESCO[C@H]1CN(c2ccnc(N)n2)C[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C17H21N5O3/c1-24-14-10-22(15-7-8-19-16(18)21-15)9-13(14)20-17(23)25-11-12-5-3-2-4-6-12/h2-8,13-14H,9-11H2,1H3,(H,20,23)(H2,18,19,21)/t13-,14-/m0/s1
InChIKeyRUZXIWGQBPSMFY-KBPBESRZSA-N
XLogP1.19
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[(3R,4S)-3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]pyridine-2-carboxylate
CID 86648699
N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]-4-(2,5-difluorophenyl)butanamide
CID 146113488
tert-butyl 3-methoxy-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 70982900
benzyl N-(1-carbamoyl-3-methoxypiperidin-4-yl)carbamate
CID 140558127
methyl 4-[(3R,4S)-3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-6-methylpyridine-2-carboxylate
CID 86648714
N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]-8-fluoroquinolin-4-amine
CID 146153841
2-acetyl-4-[3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-4-oxobutanoic acid
CID 151817990
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-[1-(5-methyl-2-pyridinyl)azetidin-3-yl]carbamate
CID 139373881
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
methyl 6-[(3S,4R)-3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-5-methylhexanoate
CID 157040623
benzyl N-[2-(4-methyl-2-oxopyrrolidin-1-yl)cyclohexyl]carbamate
CID 69031215

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S,4S)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]carbamate?
The IUPAC name of benzyl N-[(3S,4S)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]carbamate (CID 178108142) is benzyl N-[(3S,4S)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S,4S)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3S,4S)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]carbamate is CO[C@H]1CN(c2ccnc(N)n2)C[C@@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(3S,4S)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]carbamate?
The InChIKey is RUZXIWGQBPSMFY-KBPBESRZSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-24-14-10-22(15-7-8-19-16(18)21-15)9-13(14)20-17(23)25-11-12-5-3-2-4-6-12/h2-8,13-14H,9-11H2,1H3,(H,20,23)(H2,18,19,21)/t13-,14-/m0/s1.
What are the key properties of benzyl N-[(3S,4S)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]carbamate?
benzyl N-[(3S,4S)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]carbamate has a molecular weight of 343.39 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S,4S)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]carbamate is sourced from PubChem (CID 178108142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).