1-chloroethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C16H29ClN2O8 — CID 160654260

IUPAC1-chloroethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)NCC(=O)O.CC(Cl)OC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C9H16ClNO4.C7H13NO4/c1-6(10)14-7(12)5-11-8(13)15-9(2,3)4;1-7(2,3)12-6(11)8-4-5(9)10/h6H,5H2,1-4H3,(H,11,13);4H2,1-3H3,(H,8,11)(H,9,10)
InChIKeyRKVJQUALFSCQHQ-UHFFFAOYSA-N
MW412.87 g/mol
LogP2.23
Rot. Bonds5

About 1-chloroethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

1-chloroethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 160654260) has the molecular formula C16H29ClN2O8 and a molecular weight of 412.87 g/mol. Its IUPAC name is 1-chloroethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name1-chloroethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID160654260
Molecular FormulaC16H29ClN2O8
Molecular Weight412.87 g/mol
Exact Mass412.16
IUPAC Name1-chloroethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)NCC(=O)O.CC(Cl)OC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C9H16ClNO4.C7H13NO4/c1-6(10)14-7(12)5-11-8(13)15-9(2,3)4;1-7(2,3)12-6(11)8-4-5(9)10/h6H,5H2,1-4H3,(H,11,13);4H2,1-3H3,(H,8,11)(H,9,10)
InChIKeyRKVJQUALFSCQHQ-UHFFFAOYSA-N
XLogP2.23
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethane-1,2-diol;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 175289352
methoxy(methyl)azanide;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 131738289
6-methylheptan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 170788050
2-methylpropyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 58333495
methyl 4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropanoyloxy]butanoate
CID 139322704
diethyl 2-aminopentanedioate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 91573357
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;propane
CID 144755686
2,3-dimethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid
CID 106488784
[4-[tert-butyl(dimethyl)silyl]-3-oxobutan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 24776861
1-[tert-butyl(dimethyl)silyl]but-2-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 72816176
tert-butyl N-(bromomethyl)carbamate
CID 20614913
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]acetic acid
CID 5074020

Frequently Asked Questions

What is the IUPAC name of 1-chloroethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of 1-chloroethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 160654260) is 1-chloroethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for 1-chloroethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for 1-chloroethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is CC(C)(C)OC(=O)NCC(=O)O.CC(Cl)OC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of 1-chloroethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is RKVJQUALFSCQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO4.C7H13NO4/c1-6(10)14-7(12)5-11-8(13)15-9(2,3)4;1-7(2,3)12-6(11)8-4-5(9)10/h6H,5H2,1-4H3,(H,11,13);4H2,1-3H3,(H,8,11)(H,9,10).
What are the key properties of 1-chloroethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
1-chloroethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 412.87 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 160654260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).