N-[1-[carboxylato(ethyl)amino]-2-chlorobutyl]-N-ethylcarbamate

C10H17ClN2O4-2 — CID 57350627

IUPACN-[1-[carboxylato(ethyl)amino]-2-chlorobutyl]-N-ethylcarbamate
SMILESCCC(Cl)C(N(CC)C(=O)[O-])N(CC)C(=O)[O-]
InChIInChI=1S/C10H19ClN2O4/c1-4-7(11)8(12(5-2)9(14)15)13(6-3)10(16)17/h7-8H,4-6H2,1-3H3,(H,14,15)(H,16,17)/p-2
InChIKeyYECSCQGHIYGKOP-UHFFFAOYSA-L
MW264.71 g/mol
LogP-0.34
Rot. Bonds6

About N-[1-[carboxylato(ethyl)amino]-2-chlorobutyl]-N-ethylcarbamate

N-[1-[carboxylato(ethyl)amino]-2-chlorobutyl]-N-ethylcarbamate (PubChem CID 57350627) has the molecular formula C10H17ClN2O4-2 and a molecular weight of 264.71 g/mol. Its IUPAC name is N-[1-[carboxylato(ethyl)amino]-2-chlorobutyl]-N-ethylcarbamate.

Molecular Properties

Compound NameN-[1-[carboxylato(ethyl)amino]-2-chlorobutyl]-N-ethylcarbamate
PubChem CID57350627
Molecular FormulaC10H17ClN2O4-2
Molecular Weight264.71 g/mol
Exact Mass264.09
IUPAC NameN-[1-[carboxylato(ethyl)amino]-2-chlorobutyl]-N-ethylcarbamate
SMILESCCC(Cl)C(N(CC)C(=O)[O-])N(CC)C(=O)[O-]
InChIInChI=1S/C10H19ClN2O4/c1-4-7(11)8(12(5-2)9(14)15)13(6-3)10(16)17/h7-8H,4-6H2,1-3H3,(H,14,15)(H,16,17)/p-2
InChIKeyYECSCQGHIYGKOP-UHFFFAOYSA-L
XLogP-0.34
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 5-0.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[carboxylato(ethyl)amino]-2-chlorobutyl]-N-ethylcarbamate?
The IUPAC name of N-[1-[carboxylato(ethyl)amino]-2-chlorobutyl]-N-ethylcarbamate (CID 57350627) is N-[1-[carboxylato(ethyl)amino]-2-chlorobutyl]-N-ethylcarbamate.
What is the SMILES notation for N-[1-[carboxylato(ethyl)amino]-2-chlorobutyl]-N-ethylcarbamate?
The canonical SMILES for N-[1-[carboxylato(ethyl)amino]-2-chlorobutyl]-N-ethylcarbamate is CCC(Cl)C(N(CC)C(=O)[O-])N(CC)C(=O)[O-].
What is the InChIKey of N-[1-[carboxylato(ethyl)amino]-2-chlorobutyl]-N-ethylcarbamate?
The InChIKey is YECSCQGHIYGKOP-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H19ClN2O4/c1-4-7(11)8(12(5-2)9(14)15)13(6-3)10(16)17/h7-8H,4-6H2,1-3H3,(H,14,15)(H,16,17)/p-2.
What are the key properties of N-[1-[carboxylato(ethyl)amino]-2-chlorobutyl]-N-ethylcarbamate?
N-[1-[carboxylato(ethyl)amino]-2-chlorobutyl]-N-ethylcarbamate has a molecular weight of 264.71 g/mol, XLogP of -0.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[carboxylato(ethyl)amino]-2-chlorobutyl]-N-ethylcarbamate is sourced from PubChem (CID 57350627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).