tert-butyl N-[(3R)-1-(2-chloro-4-nitrophenyl)pyrrolidin-3-yl]-N-methylcarbamate

C16H22ClN3O4 — CID 68976816

IUPACtert-butyl N-[(3R)-1-(2-chloro-4-nitrophenyl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2ccc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C16H22ClN3O4/c1-16(2,3)24-15(21)18(4)12-7-8-19(10-12)14-6-5-11(20(22)23)9-13(14)17/h5-6,9,12H,7-8,10H2,1-4H3/t12-/m1/s1
InChIKeyPYZMENOJZNWMSI-GFCCVEGCSA-N
MW355.82 g/mol
LogP3.69
Rot. Bonds3

About tert-butyl N-[(3R)-1-(2-chloro-4-nitrophenyl)pyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[(3R)-1-(2-chloro-4-nitrophenyl)pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 68976816) has the molecular formula C16H22ClN3O4 and a molecular weight of 355.82 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(2-chloro-4-nitrophenyl)pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-(2-chloro-4-nitrophenyl)pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID68976816
Molecular FormulaC16H22ClN3O4
Molecular Weight355.82 g/mol
Exact Mass355.13
IUPAC Nametert-butyl N-[(3R)-1-(2-chloro-4-nitrophenyl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2ccc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C16H22ClN3O4/c1-16(2,3)24-15(21)18(4)12-7-8-19(10-12)14-6-5-11(20(22)23)9-13(14)17/h5-6,9,12H,7-8,10H2,1-4H3/t12-/m1/s1
InChIKeyPYZMENOJZNWMSI-GFCCVEGCSA-N
XLogP3.69
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 68991336
tert-butyl N-[[1-(2-chloro-4-nitrophenyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 60563491
tert-butyl N-[(3S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 133316274
tert-butyl N-[[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]methyl]carbamate
CID 162384000
tert-butyl N-[1-(4-amino-2-chloro-3-fluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 154070224
tert-butyl N-methyl-N-[1-(6-nitroquinoxalin-2-yl)piperidin-3-yl]carbamate
CID 71647015
1-(2-chloro-4-nitrophenyl)-4-methoxypiperidine
CID 175290845
1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2887588
N,N-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-amine
CID 133328070
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 91283730
1-[2-(chloromethyl)-4-nitrophenyl]-N,N-dimethylpyrrolidin-3-amine
CID 63164290

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-(2-chloro-4-nitrophenyl)pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3R)-1-(2-chloro-4-nitrophenyl)pyrrolidin-3-yl]-N-methylcarbamate (CID 68976816) is tert-butyl N-[(3R)-1-(2-chloro-4-nitrophenyl)pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-(2-chloro-4-nitrophenyl)pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-(2-chloro-4-nitrophenyl)pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2ccc([N+](=O)[O-])cc2Cl)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-(2-chloro-4-nitrophenyl)pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is PYZMENOJZNWMSI-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H22ClN3O4/c1-16(2,3)24-15(21)18(4)12-7-8-19(10-12)14-6-5-11(20(22)23)9-13(14)17/h5-6,9,12H,7-8,10H2,1-4H3/t12-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-(2-chloro-4-nitrophenyl)pyrrolidin-3-yl]-N-methylcarbamate?
tert-butyl N-[(3R)-1-(2-chloro-4-nitrophenyl)pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 355.82 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-(2-chloro-4-nitrophenyl)pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 68976816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).