(4-methoxy-2-nitrophenyl) N-tert-butyl-N-[(3S)-piperidin-3-yl]carbamate

C17H25N3O5 — CID 175119074

IUPAC(4-methoxy-2-nitrophenyl) N-tert-butyl-N-[(3S)-piperidin-3-yl]carbamate
SMILESCOc1ccc(OC(=O)N([C@H]2CCCNC2)C(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H25N3O5/c1-17(2,3)19(12-6-5-9-18-11-12)16(21)25-15-8-7-13(24-4)10-14(15)20(22)23/h7-8,10,12,18H,5-6,9,11H2,1-4H3/t12-/m0/s1
InChIKeyFGEOUGJMGVPKKM-LBPRGKRZSA-N
MW351.40 g/mol
LogP2.95
Rot. Bonds4

About (4-methoxy-2-nitrophenyl) N-tert-butyl-N-[(3S)-piperidin-3-yl]carbamate

(4-methoxy-2-nitrophenyl) N-tert-butyl-N-[(3S)-piperidin-3-yl]carbamate (PubChem CID 175119074) has the molecular formula C17H25N3O5 and a molecular weight of 351.40 g/mol. Its IUPAC name is (4-methoxy-2-nitrophenyl) N-tert-butyl-N-[(3S)-piperidin-3-yl]carbamate.

Molecular Properties

Compound Name(4-methoxy-2-nitrophenyl) N-tert-butyl-N-[(3S)-piperidin-3-yl]carbamate
PubChem CID175119074
Molecular FormulaC17H25N3O5
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Name(4-methoxy-2-nitrophenyl) N-tert-butyl-N-[(3S)-piperidin-3-yl]carbamate
SMILESCOc1ccc(OC(=O)N([C@H]2CCCNC2)C(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H25N3O5/c1-17(2,3)19(12-6-5-9-18-11-12)16(21)25-15-8-7-13(24-4)10-14(15)20(22)23/h7-8,10,12,18H,5-6,9,11H2,1-4H3/t12-/m0/s1
InChIKeyFGEOUGJMGVPKKM-LBPRGKRZSA-N
XLogP2.95
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(2-amino-4-methoxyphenyl) N-tert-butyl-N-[(3S)-piperidin-3-yl]carbamate
CID 175124712
(3-nitro-4-pyridinyl) N-tert-butyl-N-[(3S)-piperidin-3-yl]carbamate
CID 175123042
N-(4-methoxy-2-nitrophenyl)-N-propylpiperidin-3-amine
CID 63636836
(3S)-3-(4-methoxy-2-nitrophenoxy)pyrrolidine
CID 115460380
(1-methyl-4-nitropyrazol-5-yl) N-tert-butyl-N-[(3S)-pyrrolidin-3-yl]carbamate
CID 175123004
N-ethyl-N-(3-methoxy-4-nitrophenyl)piperidin-3-amine
CID 63670184
4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzamide
CID 103866718
4-methoxy-N-methyl-2-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106642746
2-(4-methoxy-2-nitrophenoxy)cyclopentan-1-ol
CID 60879534
ethyl N-tert-butyl-N-[(3R)-piperidin-3-yl]carbamate
CID 140758794
4-methoxy-2-nitro-N-(1-piperidin-3-ylethyl)benzenesulfonamide
CID 119970253
O-(4-methoxy-2-nitrophenyl) N,N-dimethylcarbamothioate
CID 57156490

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-nitrophenyl) N-tert-butyl-N-[(3S)-piperidin-3-yl]carbamate?
The IUPAC name of (4-methoxy-2-nitrophenyl) N-tert-butyl-N-[(3S)-piperidin-3-yl]carbamate (CID 175119074) is (4-methoxy-2-nitrophenyl) N-tert-butyl-N-[(3S)-piperidin-3-yl]carbamate.
What is the SMILES notation for (4-methoxy-2-nitrophenyl) N-tert-butyl-N-[(3S)-piperidin-3-yl]carbamate?
The canonical SMILES for (4-methoxy-2-nitrophenyl) N-tert-butyl-N-[(3S)-piperidin-3-yl]carbamate is COc1ccc(OC(=O)N([C@H]2CCCNC2)C(C)(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of (4-methoxy-2-nitrophenyl) N-tert-butyl-N-[(3S)-piperidin-3-yl]carbamate?
The InChIKey is FGEOUGJMGVPKKM-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H25N3O5/c1-17(2,3)19(12-6-5-9-18-11-12)16(21)25-15-8-7-13(24-4)10-14(15)20(22)23/h7-8,10,12,18H,5-6,9,11H2,1-4H3/t12-/m0/s1.
What are the key properties of (4-methoxy-2-nitrophenyl) N-tert-butyl-N-[(3S)-piperidin-3-yl]carbamate?
(4-methoxy-2-nitrophenyl) N-tert-butyl-N-[(3S)-piperidin-3-yl]carbamate has a molecular weight of 351.40 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-nitrophenyl) N-tert-butyl-N-[(3S)-piperidin-3-yl]carbamate is sourced from PubChem (CID 175119074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).