tert-butyl N-[(3S)-1-[2-(methoxymethyl)-1-methyl-5-nitrobenzimidazol-4-yl]pyrrolidin-3-yl]carbamate

C19H27N5O5 — CID 168988671

IUPACtert-butyl N-[(3S)-1-[2-(methoxymethyl)-1-methyl-5-nitrobenzimidazol-4-yl]pyrrolidin-3-yl]carbamate
SMILESCOCc1nc2c(N3CC[C@H](NC(=O)OC(C)(C)C)C3)c([N+](=O)[O-])ccc2n1C
InChIInChI=1S/C19H27N5O5/c1-19(2,3)29-18(25)20-12-8-9-23(10-12)17-14(24(26)27)7-6-13-16(17)21-15(11-28-5)22(13)4/h6-7,12H,8-11H2,1-5H3,(H,20,25)/t12-/m0/s1
InChIKeyPXCNEBQQUZWMPZ-LBPRGKRZSA-N
MW405.46 g/mol
LogP2.73
Rot. Bonds5

About tert-butyl N-[(3S)-1-[2-(methoxymethyl)-1-methyl-5-nitrobenzimidazol-4-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[2-(methoxymethyl)-1-methyl-5-nitrobenzimidazol-4-yl]pyrrolidin-3-yl]carbamate (PubChem CID 168988671) has the molecular formula C19H27N5O5 and a molecular weight of 405.46 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[2-(methoxymethyl)-1-methyl-5-nitrobenzimidazol-4-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[2-(methoxymethyl)-1-methyl-5-nitrobenzimidazol-4-yl]pyrrolidin-3-yl]carbamate
PubChem CID168988671
Molecular FormulaC19H27N5O5
Molecular Weight405.46 g/mol
Exact Mass405.20
IUPAC Nametert-butyl N-[(3S)-1-[2-(methoxymethyl)-1-methyl-5-nitrobenzimidazol-4-yl]pyrrolidin-3-yl]carbamate
SMILESCOCc1nc2c(N3CC[C@H](NC(=O)OC(C)(C)C)C3)c([N+](=O)[O-])ccc2n1C
InChIInChI=1S/C19H27N5O5/c1-19(2,3)29-18(25)20-12-8-9-23(10-12)17-14(24(26)27)7-6-13-16(17)21-15(11-28-5)22(13)4/h6-7,12H,8-11H2,1-5H3,(H,20,25)/t12-/m0/s1
InChIKeyPXCNEBQQUZWMPZ-LBPRGKRZSA-N
XLogP2.73
TPSA111.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(3-bromo-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 67460423
tert-butyl N-[(3R)-1-[3-(2-naphthalen-1-ylethyl)-4-nitrophenyl]pyrrolidin-3-yl]carbamate
CID 59848811
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-nitrobenzoic acid
CID 53337846
tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)pyrrolidin-3-yl]carbamate
CID 175930356
tert-butyl N-[1-(4-hydroxyphenyl)pyrrolidin-3-yl]carbamate
CID 142553553
tert-butyl N-[1-(5-chloro-2-nitrophenyl)piperidin-4-yl]carbamate
CID 100611829
tert-butyl N-[(3R)-1-(7-iodo-1-methyl-5-nitroindazol-4-yl)piperidin-3-yl]carbamate
CID 139414046
tert-butyl N-[(3R)-1-(7-nitroquinazolin-4-yl)pyrrolidin-3-yl]carbamate
CID 163288750
tert-butyl N-[1-(5-nitro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]carbamate
CID 71632088
[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-nitroquinolin-6-yl]boronic acid
CID 174068181
tert-butyl N-[(3R)-1-(2-nitrophenyl)piperidin-3-yl]carbamate
CID 124584950
tert-butyl N-[1-(4-methyl-2-nitrophenyl)piperidin-4-yl]carbamate
CID 69042348

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[2-(methoxymethyl)-1-methyl-5-nitrobenzimidazol-4-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[2-(methoxymethyl)-1-methyl-5-nitrobenzimidazol-4-yl]pyrrolidin-3-yl]carbamate (CID 168988671) is tert-butyl N-[(3S)-1-[2-(methoxymethyl)-1-methyl-5-nitrobenzimidazol-4-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[2-(methoxymethyl)-1-methyl-5-nitrobenzimidazol-4-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[2-(methoxymethyl)-1-methyl-5-nitrobenzimidazol-4-yl]pyrrolidin-3-yl]carbamate is COCc1nc2c(N3CC[C@H](NC(=O)OC(C)(C)C)C3)c([N+](=O)[O-])ccc2n1C.
What is the InChIKey of tert-butyl N-[(3S)-1-[2-(methoxymethyl)-1-methyl-5-nitrobenzimidazol-4-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is PXCNEBQQUZWMPZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H27N5O5/c1-19(2,3)29-18(25)20-12-8-9-23(10-12)17-14(24(26)27)7-6-13-16(17)21-15(11-28-5)22(13)4/h6-7,12H,8-11H2,1-5H3,(H,20,25)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[2-(methoxymethyl)-1-methyl-5-nitrobenzimidazol-4-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[2-(methoxymethyl)-1-methyl-5-nitrobenzimidazol-4-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 405.46 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[2-(methoxymethyl)-1-methyl-5-nitrobenzimidazol-4-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 168988671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).