tert-butyl N-[5-[(2-chloroacetyl)amino]-3,4-dihydro-2H-chromen-8-yl]carbamate

C16H21ClN2O4 — CID 145492912

IUPACtert-butyl N-[5-[(2-chloroacetyl)amino]-3,4-dihydro-2H-chromen-8-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(NC(=O)CCl)c2c1OCCC2
InChIInChI=1S/C16H21ClN2O4/c1-16(2,3)23-15(21)19-12-7-6-11(18-13(20)9-17)10-5-4-8-22-14(10)12/h6-7H,4-5,8-9H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyFQLKAVYAASRHJR-UHFFFAOYSA-N
MW340.81 g/mol
LogP3.54
Rot. Bonds3

About tert-butyl N-[5-[(2-chloroacetyl)amino]-3,4-dihydro-2H-chromen-8-yl]carbamate

tert-butyl N-[5-[(2-chloroacetyl)amino]-3,4-dihydro-2H-chromen-8-yl]carbamate (PubChem CID 145492912) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is tert-butyl N-[5-[(2-chloroacetyl)amino]-3,4-dihydro-2H-chromen-8-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(2-chloroacetyl)amino]-3,4-dihydro-2H-chromen-8-yl]carbamate
PubChem CID145492912
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Nametert-butyl N-[5-[(2-chloroacetyl)amino]-3,4-dihydro-2H-chromen-8-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(NC(=O)CCl)c2c1OCCC2
InChIInChI=1S/C16H21ClN2O4/c1-16(2,3)23-15(21)19-12-7-6-11(18-13(20)9-17)10-5-4-8-22-14(10)12/h6-7H,4-5,8-9H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyFQLKAVYAASRHJR-UHFFFAOYSA-N
XLogP3.54
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid
CID 156860553
2-chloro-N-[(4-methyl-2,3-dihydro-1-benzofuran-7-yl)carbamoyl]acetamide
CID 175550824
tert-butyl N-(7-fluoro-3,4-dihydro-2H-chromen-8-yl)carbamate
CID 22404771
tert-butyl N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]carbamate
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tert-butyl N-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)ethyl]carbamate
CID 60596283
tert-butyl N-[2-chloro-4-(chloromethyl)phenyl]carbamate
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tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481
tert-butyl N-[4-(2-chloroacetyl)phenyl]carbamate
CID 74788467
tert-butyl N-[4-chloro-2-(chloromethyl)phenyl]carbamate
CID 117236568
tert-butyl N-([1,3]dioxolo[4,5-b]pyridin-7-yl)carbamate
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tert-butyl N-[2-(2-cyclohexylethylamino)phenyl]carbamate
CID 107240302

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(2-chloroacetyl)amino]-3,4-dihydro-2H-chromen-8-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[(2-chloroacetyl)amino]-3,4-dihydro-2H-chromen-8-yl]carbamate (CID 145492912) is tert-butyl N-[5-[(2-chloroacetyl)amino]-3,4-dihydro-2H-chromen-8-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(2-chloroacetyl)amino]-3,4-dihydro-2H-chromen-8-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(2-chloroacetyl)amino]-3,4-dihydro-2H-chromen-8-yl]carbamate is CC(C)(C)OC(=O)Nc1ccc(NC(=O)CCl)c2c1OCCC2.
What is the InChIKey of tert-butyl N-[5-[(2-chloroacetyl)amino]-3,4-dihydro-2H-chromen-8-yl]carbamate?
The InChIKey is FQLKAVYAASRHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O4/c1-16(2,3)23-15(21)19-12-7-6-11(18-13(20)9-17)10-5-4-8-22-14(10)12/h6-7H,4-5,8-9H2,1-3H3,(H,18,20)(H,19,21).
What are the key properties of tert-butyl N-[5-[(2-chloroacetyl)amino]-3,4-dihydro-2H-chromen-8-yl]carbamate?
tert-butyl N-[5-[(2-chloroacetyl)amino]-3,4-dihydro-2H-chromen-8-yl]carbamate has a molecular weight of 340.81 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(2-chloroacetyl)amino]-3,4-dihydro-2H-chromen-8-yl]carbamate is sourced from PubChem (CID 145492912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).