2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)acetic acid;hydrochloride

C15H21ClN2O4 — CID 170907019

IUPAC2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)acetic acid;hydrochloride
SMILESCl.O=C(O)CN1CCCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C15H20N2O4.ClH/c18-14(19)11-16-7-4-8-17(10-9-16)15(20)21-12-13-5-2-1-3-6-13;/h1-3,5-6H,4,7-12H2,(H,18,19);1H
InChIKeyXGHANXCSFBGEEH-UHFFFAOYSA-N
MW328.80 g/mol
LogP1.84
Rot. Bonds4

About 2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)acetic acid;hydrochloride

2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)acetic acid;hydrochloride (PubChem CID 170907019) has the molecular formula C15H21ClN2O4 and a molecular weight of 328.80 g/mol. Its IUPAC name is 2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)acetic acid;hydrochloride.

Molecular Properties

Compound Name2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)acetic acid;hydrochloride
PubChem CID170907019
Molecular FormulaC15H21ClN2O4
Molecular Weight328.80 g/mol
Exact Mass328.12
IUPAC Name2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)acetic acid;hydrochloride
SMILESCl.O=C(O)CN1CCCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C15H20N2O4.ClH/c18-14(19)11-16-7-4-8-17(10-9-16)15(20)21-12-13-5-2-1-3-6-13;/h1-3,5-6H,4,7-12H2,(H,18,19);1H
InChIKeyXGHANXCSFBGEEH-UHFFFAOYSA-N
XLogP1.84
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate
CID 63308848
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl piperidine-1-carboxylate
CID 158057698
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate
CID 101385594
tritert-butyl 11-(2-oxo-2-phenylmethoxyethyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
CID 25179082
benzyl 4,7,10-tris[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 58987158
2-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]acetic acid
CID 62825320
benzyl 2-(azetidin-1-yl)acetate
CID 140980014
potassium trifluoro-[3-(4-phenylmethoxycarbonylpiperazin-1-yl)prop-1-en-2-yl]boranuide
CID 56655989
2-(2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decan-8-yl)acetic acid
CID 71649736
benzyl 4-[2-amino-3-(4-hydroxyphenyl)propyl]-1,4-diazepane-1-carboxylate
CID 19796360

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)acetic acid;hydrochloride?
The IUPAC name of 2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)acetic acid;hydrochloride (CID 170907019) is 2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)acetic acid;hydrochloride.
What is the SMILES notation for 2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)acetic acid;hydrochloride?
The canonical SMILES for 2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)acetic acid;hydrochloride is Cl.O=C(O)CN1CCCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of 2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)acetic acid;hydrochloride?
The InChIKey is XGHANXCSFBGEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4.ClH/c18-14(19)11-16-7-4-8-17(10-9-16)15(20)21-12-13-5-2-1-3-6-13;/h1-3,5-6H,4,7-12H2,(H,18,19);1H.
What are the key properties of 2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)acetic acid;hydrochloride?
2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)acetic acid;hydrochloride has a molecular weight of 328.80 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)acetic acid;hydrochloride is sourced from PubChem (CID 170907019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).