methyl (2S)-2-(chloroamino)-4-morpholin-4-ylbutanoate

C9H17ClN2O3 — CID 59414204

IUPACmethyl (2S)-2-(chloroamino)-4-morpholin-4-ylbutanoate
SMILESCOC(=O)[C@H](CCN1CCOCC1)NCl
InChIInChI=1S/C9H17ClN2O3/c1-14-9(13)8(11-10)2-3-12-4-6-15-7-5-12/h8,11H,2-7H2,1H3/t8-/m0/s1
InChIKeyIHHRCZBWHFHXAI-QMMMGPOBSA-N
MW236.70 g/mol
LogP-0.01
Rot. Bonds5

About methyl (2S)-2-(chloroamino)-4-morpholin-4-ylbutanoate

methyl (2S)-2-(chloroamino)-4-morpholin-4-ylbutanoate (PubChem CID 59414204) has the molecular formula C9H17ClN2O3 and a molecular weight of 236.70 g/mol. Its IUPAC name is methyl (2S)-2-(chloroamino)-4-morpholin-4-ylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(chloroamino)-4-morpholin-4-ylbutanoate
PubChem CID59414204
Molecular FormulaC9H17ClN2O3
Molecular Weight236.70 g/mol
Exact Mass236.09
IUPAC Namemethyl (2S)-2-(chloroamino)-4-morpholin-4-ylbutanoate
SMILESCOC(=O)[C@H](CCN1CCOCC1)NCl
InChIInChI=1S/C9H17ClN2O3/c1-14-9(13)8(11-10)2-3-12-4-6-15-7-5-12/h8,11H,2-7H2,1H3/t8-/m0/s1
InChIKeyIHHRCZBWHFHXAI-QMMMGPOBSA-N
XLogP-0.01
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(4-methoxyphenyl)sulfonylamino]-4-morpholin-4-ylbutanoate
CID 22907030
2-(methylamino)-4-morpholin-4-ylbutanoic acid
CID 63029138
4-methyl-6-morpholin-4-ylhexan-3-one
CID 79416722
2-methyl-4-morpholin-4-ylbutanoate;hydrochloride
CID 23621496
ethyl (2S)-2-(2,2-dimethylpropanoylamino)-4-morpholin-4-ylbutanoate
CID 122454826
methyl 4-(azocan-1-yl)-2-(propan-2-ylamino)butanoate
CID 63027769
methyl 4-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)pentanoate
CID 5027932
2-ethoxycarbonyl-4-morpholin-4-ylbutanoic acid
CID 103973536
methyl 4-(4-methylpiperazin-1-yl)-2-(propan-2-ylamino)butanoate
CID 55144289
methyl 4-methyl-2-[(2-morpholin-4-yl-2-oxoethyl)amino]pentanoate
CID 54940231
methyl 2-amino-4-(3-morpholin-4-ylpyrrolidin-1-yl)butanoate
CID 55160526
methyl 2-(morpholin-4-ylmethyl)butanoate
CID 117242059

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(chloroamino)-4-morpholin-4-ylbutanoate?
The IUPAC name of methyl (2S)-2-(chloroamino)-4-morpholin-4-ylbutanoate (CID 59414204) is methyl (2S)-2-(chloroamino)-4-morpholin-4-ylbutanoate.
What is the SMILES notation for methyl (2S)-2-(chloroamino)-4-morpholin-4-ylbutanoate?
The canonical SMILES for methyl (2S)-2-(chloroamino)-4-morpholin-4-ylbutanoate is COC(=O)[C@H](CCN1CCOCC1)NCl.
What is the InChIKey of methyl (2S)-2-(chloroamino)-4-morpholin-4-ylbutanoate?
The InChIKey is IHHRCZBWHFHXAI-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H17ClN2O3/c1-14-9(13)8(11-10)2-3-12-4-6-15-7-5-12/h8,11H,2-7H2,1H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-(chloroamino)-4-morpholin-4-ylbutanoate?
methyl (2S)-2-(chloroamino)-4-morpholin-4-ylbutanoate has a molecular weight of 236.70 g/mol, XLogP of -0.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(chloroamino)-4-morpholin-4-ylbutanoate is sourced from PubChem (CID 59414204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).