N-benzyl-N-[tert-butyl(carboxylato)amino]carbamate

C13H16N2O4-2 — CID 71307388

IUPACN-benzyl-N-[tert-butyl(carboxylato)amino]carbamate
SMILESCC(C)(C)N(C(=O)[O-])N(Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-13(2,3)15(12(18)19)14(11(16)17)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,16,17)(H,18,19)/p-2
InChIKeyTUSASHNRSBMJMQ-UHFFFAOYSA-L
MW264.28 g/mol
LogP0.19
Rot. Bonds2

About N-benzyl-N-[tert-butyl(carboxylato)amino]carbamate

N-benzyl-N-[tert-butyl(carboxylato)amino]carbamate (PubChem CID 71307388) has the molecular formula C13H16N2O4-2 and a molecular weight of 264.28 g/mol. Its IUPAC name is N-benzyl-N-[tert-butyl(carboxylato)amino]carbamate.

Molecular Properties

Compound NameN-benzyl-N-[tert-butyl(carboxylato)amino]carbamate
PubChem CID71307388
Molecular FormulaC13H16N2O4-2
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC NameN-benzyl-N-[tert-butyl(carboxylato)amino]carbamate
SMILESCC(C)(C)N(C(=O)[O-])N(Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-13(2,3)15(12(18)19)14(11(16)17)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,16,17)(H,18,19)/p-2
InChIKeyTUSASHNRSBMJMQ-UHFFFAOYSA-L
XLogP0.19
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl-[tert-butyl(carboxy)amino]carbamic acid
CID 66680917
benzyl(diethylamino)carbamic acid
CID 151208829
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CID 86671796
N-benzyl-N-tert-butyl-2,2,2-trichloroacetamide
CID 15830435
benzyl(oxido)carbamic acid
CID 54711063
carbonic acid;N,N-dimethyl-1-phenylmethanamine
CID 69138278
3-[benzyl(ethyl)amino]-2,2-dimethyl-3-oxopropanoic acid
CID 82812836
lithium 2-phenylacetate
CID 19205773
N-benzyl-2,2-dimethyl-N-(2-methylprop-2-enoyl)propanamide
CID 135086054
N-benzyl-N-tert-butyl-2-chloropropanamide
CID 131021272
N-benzyl-N-[(2R)-1-iodopropan-2-yl]carbamate
CID 132961576
tert-butyl N-benzyl-N-formylcarbamate
CID 53419906

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[tert-butyl(carboxylato)amino]carbamate?
The IUPAC name of N-benzyl-N-[tert-butyl(carboxylato)amino]carbamate (CID 71307388) is N-benzyl-N-[tert-butyl(carboxylato)amino]carbamate.
What is the SMILES notation for N-benzyl-N-[tert-butyl(carboxylato)amino]carbamate?
The canonical SMILES for N-benzyl-N-[tert-butyl(carboxylato)amino]carbamate is CC(C)(C)N(C(=O)[O-])N(Cc1ccccc1)C(=O)[O-].
What is the InChIKey of N-benzyl-N-[tert-butyl(carboxylato)amino]carbamate?
The InChIKey is TUSASHNRSBMJMQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H18N2O4/c1-13(2,3)15(12(18)19)14(11(16)17)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,16,17)(H,18,19)/p-2.
What are the key properties of N-benzyl-N-[tert-butyl(carboxylato)amino]carbamate?
N-benzyl-N-[tert-butyl(carboxylato)amino]carbamate has a molecular weight of 264.28 g/mol, XLogP of 0.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[tert-butyl(carboxylato)amino]carbamate is sourced from PubChem (CID 71307388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).