tert-butyl 4-[(4S)-7-bromo-5-chloro-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate

C18H24BrClN2O3 — CID 170429029

IUPACtert-butyl 4-[(4S)-7-bromo-5-chloro-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN([C@H]2CCOc3cc(Br)cc(Cl)c32)CC1
InChIInChI=1S/C18H24BrClN2O3/c1-18(2,3)25-17(23)22-7-5-21(6-8-22)14-4-9-24-15-11-12(19)10-13(20)16(14)15/h10-11,14H,4-9H2,1-3H3/t14-/m0/s1
InChIKeyMPYCSUZDQGQOKM-AWEZNQCLSA-N
MW431.76 g/mol
LogP4.48
Rot. Bonds1

About tert-butyl 4-[(4S)-7-bromo-5-chloro-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate

tert-butyl 4-[(4S)-7-bromo-5-chloro-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate (PubChem CID 170429029) has the molecular formula C18H24BrClN2O3 and a molecular weight of 431.76 g/mol. Its IUPAC name is tert-butyl 4-[(4S)-7-bromo-5-chloro-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4S)-7-bromo-5-chloro-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate
PubChem CID170429029
Molecular FormulaC18H24BrClN2O3
Molecular Weight431.76 g/mol
Exact Mass430.07
IUPAC Nametert-butyl 4-[(4S)-7-bromo-5-chloro-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN([C@H]2CCOc3cc(Br)cc(Cl)c32)CC1
InChIInChI=1S/C18H24BrClN2O3/c1-18(2,3)25-17(23)22-7-5-21(6-8-22)14-4-9-24-15-11-12(19)10-13(20)16(14)15/h10-11,14H,4-9H2,1-3H3/t14-/m0/s1
InChIKeyMPYCSUZDQGQOKM-AWEZNQCLSA-N
XLogP4.48
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.76
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[(4S)-7-bromo-5-chloro-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(3R)-1-[(4R)-7-bromo-5-chloro-3,4-dihydro-2H-chromen-4-yl]pyrrolidin-3-yl]carbamate
CID 164871823
tert-butyl 4-(7-chloro-3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate
CID 70922687
tert-butyl 4-(7,8-dichloro-3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate
CID 70922412
tert-butyl 9-bromo-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carboxylate
CID 122439233
tert-butyl (3aR,10bS)-9-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate
CID 91472169
tert-butyl 4-(2-hydroxycyclopentyl)piperazine-1-carboxylate
CID 82123805
tert-butyl 4-[(4-bromo-2,6-difluoro-N-methylanilino)methyl]piperidine-1-carboxylate
CID 142746953
ethyl 4-(3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate
CID 110400066
tert-butyl (4aR)-10-amino-8-bromo-7-chloro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate
CID 155684338
tert-butyl 4-[(1R,2R)-2-aminocyclopentyl]piperazine-1-carboxylate
CID 129462828
tert-butyl 4-(4-bromo-2,6-dimethoxybenzoyl)piperazine-1-carboxylate
CID 164719703
tert-butyl 4-(2-chloro-4-methylanilino)piperidine-1-carboxylate
CID 103618172

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4S)-7-bromo-5-chloro-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4S)-7-bromo-5-chloro-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate (CID 170429029) is tert-butyl 4-[(4S)-7-bromo-5-chloro-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4S)-7-bromo-5-chloro-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4S)-7-bromo-5-chloro-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN([C@H]2CCOc3cc(Br)cc(Cl)c32)CC1.
What is the InChIKey of tert-butyl 4-[(4S)-7-bromo-5-chloro-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate?
The InChIKey is MPYCSUZDQGQOKM-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24BrClN2O3/c1-18(2,3)25-17(23)22-7-5-21(6-8-22)14-4-9-24-15-11-12(19)10-13(20)16(14)15/h10-11,14H,4-9H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl 4-[(4S)-7-bromo-5-chloro-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[(4S)-7-bromo-5-chloro-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate has a molecular weight of 431.76 g/mol, XLogP of 4.48, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4S)-7-bromo-5-chloro-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 170429029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).