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

C18H32N4O5 — CID 165176098

IUPACtert-butyl N-cyclopropyl-N-[[(2S)-4-(6-nitropiperidin-3-yl)morpholin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(C[C@@H]1CN(C2CCC([N+](=O)[O-])NC2)CCO1)C1CC1
InChIInChI=1S/C18H32N4O5/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/h13-16,19H,4-12H2,1-3H3/t14?,15-,16?/m0/s1
InChIKeyHEFLTNFQWRQLRV-PCKAHOCUSA-N
MW384.48 g/mol
LogP1.44
Rot. Bonds5

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

tert-butyl N-cyclopropyl-N-[[(2S)-4-(6-nitropiperidin-3-yl)morpholin-2-yl]methyl]carbamate (PubChem CID 165176098) has the molecular formula C18H32N4O5 and a molecular weight of 384.48 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-[[(2S)-4-(6-nitropiperidin-3-yl)morpholin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclopropyl-N-[[(2S)-4-(6-nitropiperidin-3-yl)morpholin-2-yl]methyl]carbamate
PubChem CID165176098
Molecular FormulaC18H32N4O5
Molecular Weight384.48 g/mol
Exact Mass384.24
IUPAC Nametert-butyl N-cyclopropyl-N-[[(2S)-4-(6-nitropiperidin-3-yl)morpholin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(C[C@@H]1CN(C2CCC([N+](=O)[O-])NC2)CCO1)C1CC1
InChIInChI=1S/C18H32N4O5/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/h13-16,19H,4-12H2,1-3H3/t14?,15-,16?/m0/s1
InChIKeyHEFLTNFQWRQLRV-PCKAHOCUSA-N
XLogP1.44
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.44
H-Bond Donors ≤ 51
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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Related Compounds

[4,4-dimethyl-2-[4-(6-nitropiperidin-3-yl)morpholin-2-yl]pentan-2-yl] carbamate
CID 175330301
tert-butyl N-cyclopropyl-N-[[(2S)-4-(6-nitro-3-pyridinyl)morpholin-2-yl]methyl]carbamate
CID 156652044
N,N-dimethyl-1-(4-pyrrolidin-3-ylmorpholin-2-yl)methanamine
CID 83835380
2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]morpholine-4-carboxylic acid
CID 175467976
tert-butyl N-cyclopropyl-N-(3-methoxy-2-oxopropyl)carbamate
CID 165465373
tert-butyl N-cyclopropyl-N-[[(2S)-piperidin-2-yl]methyl]carbamate
CID 96555647
tert-butyl N-(cyclopropylmethyl)-N-[1-[3-(oxan-2-yl)propanoyl]piperidin-4-yl]carbamate
CID 102559224
tert-butyl N-[[(3S)-1-(2-aminoacetyl)pyrrolidin-3-yl]methyl]-N-cyclopropylcarbamate
CID 96553670
tert-butyl N-[[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]methyl]-N-cyclopropylcarbamate
CID 96553589
methyl 2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 67008317
2-[(3S)-3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]acetic acid
CID 96553828
tert-butyl N-[[1-(2-aminoacetyl)piperidin-3-yl]methyl]-N-cyclopropylcarbamate
CID 66566243

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclopropyl-N-[[(2S)-4-(6-nitropiperidin-3-yl)morpholin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-cyclopropyl-N-[[(2S)-4-(6-nitropiperidin-3-yl)morpholin-2-yl]methyl]carbamate (CID 165176098) is tert-butyl N-cyclopropyl-N-[[(2S)-4-(6-nitropiperidin-3-yl)morpholin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-cyclopropyl-N-[[(2S)-4-(6-nitropiperidin-3-yl)morpholin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-cyclopropyl-N-[[(2S)-4-(6-nitropiperidin-3-yl)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-nitropiperidin-3-yl)morpholin-2-yl]methyl]carbamate?
The InChIKey is HEFLTNFQWRQLRV-PCKAHOCUSA-N. The full InChI is InChI=1S/C18H32N4O5/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/h13-16,19H,4-12H2,1-3H3/t14?,15-,16?/m0/s1.
What are the key properties of tert-butyl N-cyclopropyl-N-[[(2S)-4-(6-nitropiperidin-3-yl)morpholin-2-yl]methyl]carbamate?
tert-butyl N-cyclopropyl-N-[[(2S)-4-(6-nitropiperidin-3-yl)morpholin-2-yl]methyl]carbamate has a molecular weight of 384.48 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 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-nitropiperidin-3-yl)morpholin-2-yl]methyl]carbamate is sourced from PubChem (CID 165176098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).