tert-butyl N-cyclopropyl-N-[[(2S)-4-(6-nitro-3-pyridinyl)morpholin-2-yl]methyl]carbamate

C18H26N4O5 — CID 156652044

IUPACtert-butyl N-cyclopropyl-N-[[(2S)-4-(6-nitro-3-pyridinyl)morpholin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(C[C@@H]1CN(c2ccc([N+](=O)[O-])nc2)CCO1)C1CC1
InChIInChI=1S/C18H26N4O5/c1-18(2,3)27-17(23)21(13-4-5-13)12-15-11-20(8-9-26-15)14-6-7-16(19-10-14)22(24)25/h6-7,10,13,15H,4-5,8-9,11-12H2,1-3H3/t15-/m0/s1
InChIKeyAPQCMEVHBCKECE-HNNXBMFYSA-N
MW378.43 g/mol
LogP2.59
Rot. Bonds5

About tert-butyl N-cyclopropyl-N-[[(2S)-4-(6-nitro-3-pyridinyl)morpholin-2-yl]methyl]carbamate

tert-butyl N-cyclopropyl-N-[[(2S)-4-(6-nitro-3-pyridinyl)morpholin-2-yl]methyl]carbamate (PubChem CID 156652044) has the molecular formula C18H26N4O5 and a molecular weight of 378.43 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-[[(2S)-4-(6-nitro-3-pyridinyl)morpholin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclopropyl-N-[[(2S)-4-(6-nitro-3-pyridinyl)morpholin-2-yl]methyl]carbamate
PubChem CID156652044
Molecular FormulaC18H26N4O5
Molecular Weight378.43 g/mol
Exact Mass378.19
IUPAC Nametert-butyl N-cyclopropyl-N-[[(2S)-4-(6-nitro-3-pyridinyl)morpholin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(C[C@@H]1CN(c2ccc([N+](=O)[O-])nc2)CCO1)C1CC1
InChIInChI=1S/C18H26N4O5/c1-18(2,3)27-17(23)21(13-4-5-13)12-15-11-20(8-9-26-15)14-6-7-16(19-10-14)22(24)25/h6-7,10,13,15H,4-5,8-9,11-12H2,1-3H3/t15-/m0/s1
InChIKeyAPQCMEVHBCKECE-HNNXBMFYSA-N
XLogP2.59
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclopropyl-N-[[(2S)-4-(6-nitro-3-pyridinyl)morpholin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-cyclopropyl-N-[[(2S)-4-(6-nitro-3-pyridinyl)morpholin-2-yl]methyl]carbamate (CID 156652044) is tert-butyl N-cyclopropyl-N-[[(2S)-4-(6-nitro-3-pyridinyl)morpholin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-cyclopropyl-N-[[(2S)-4-(6-nitro-3-pyridinyl)morpholin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-cyclopropyl-N-[[(2S)-4-(6-nitro-3-pyridinyl)morpholin-2-yl]methyl]carbamate is CC(C)(C)OC(=O)N(C[C@@H]1CN(c2ccc([N+](=O)[O-])nc2)CCO1)C1CC1.
What is the InChIKey of tert-butyl N-cyclopropyl-N-[[(2S)-4-(6-nitro-3-pyridinyl)morpholin-2-yl]methyl]carbamate?
The InChIKey is APQCMEVHBCKECE-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26N4O5/c1-18(2,3)27-17(23)21(13-4-5-13)12-15-11-20(8-9-26-15)14-6-7-16(19-10-14)22(24)25/h6-7,10,13,15H,4-5,8-9,11-12H2,1-3H3/t15-/m0/s1.
What are the key properties of tert-butyl N-cyclopropyl-N-[[(2S)-4-(6-nitro-3-pyridinyl)morpholin-2-yl]methyl]carbamate?
tert-butyl N-cyclopropyl-N-[[(2S)-4-(6-nitro-3-pyridinyl)morpholin-2-yl]methyl]carbamate has a molecular weight of 378.43 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclopropyl-N-[[(2S)-4-(6-nitro-3-pyridinyl)morpholin-2-yl]methyl]carbamate is sourced from PubChem (CID 156652044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).