2-(1-chloroethoxycarbonyloxy)propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C16H28ClNO7 — CID 172701864

IUPAC2-(1-chloroethoxycarbonyloxy)propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(Cl)OC(=O)OC(C)COC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C16H28ClNO7/c1-9(2)12(18-14(20)25-16(5,6)7)13(19)22-8-10(3)23-15(21)24-11(4)17/h9-12H,8H2,1-7H3,(H,18,20)/t10?,11?,12-/m0/s1
InChIKeyDBJNRFVUMFMQLB-MCIGGMRASA-N
MW381.85 g/mol
LogP3.21
Rot. Bonds7

About 2-(1-chloroethoxycarbonyloxy)propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

2-(1-chloroethoxycarbonyloxy)propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 172701864) has the molecular formula C16H28ClNO7 and a molecular weight of 381.85 g/mol. Its IUPAC name is 2-(1-chloroethoxycarbonyloxy)propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name2-(1-chloroethoxycarbonyloxy)propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID172701864
Molecular FormulaC16H28ClNO7
Molecular Weight381.85 g/mol
Exact Mass381.16
IUPAC Name2-(1-chloroethoxycarbonyloxy)propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(Cl)OC(=O)OC(C)COC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C16H28ClNO7/c1-9(2)12(18-14(20)25-16(5,6)7)13(19)22-8-10(3)23-15(21)24-11(4)17/h9-12H,8H2,1-7H3,(H,18,20)/t10?,11?,12-/m0/s1
InChIKeyDBJNRFVUMFMQLB-MCIGGMRASA-N
XLogP3.21
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.85
LogP ≤ 53.21
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethoxycarbonyloxy)propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of 2-(1-chloroethoxycarbonyloxy)propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 172701864) is 2-(1-chloroethoxycarbonyloxy)propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for 2-(1-chloroethoxycarbonyloxy)propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for 2-(1-chloroethoxycarbonyloxy)propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(Cl)OC(=O)OC(C)COC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of 2-(1-chloroethoxycarbonyloxy)propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is DBJNRFVUMFMQLB-MCIGGMRASA-N. The full InChI is InChI=1S/C16H28ClNO7/c1-9(2)12(18-14(20)25-16(5,6)7)13(19)22-8-10(3)23-15(21)24-11(4)17/h9-12H,8H2,1-7H3,(H,18,20)/t10?,11?,12-/m0/s1.
What are the key properties of 2-(1-chloroethoxycarbonyloxy)propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
2-(1-chloroethoxycarbonyloxy)propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 381.85 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethoxycarbonyloxy)propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 172701864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).